| 查看: 916 | 回复: 1 | |||
| 当前主题已经存档。 | |||
[交流]
【分享】Raccoon 已有1人参与
|
|||
|
FeaturesRaccoon automates some of the most common operations performed when preparing a virtual screening: automatic processing of ligand libraries (PDB, MOL2, PDBQT) split multi-structure files (MOL2) generate PDBQT input files multiple receptor conformations flexible residues filter ligands generate configuration files for both AutoGrid and AutoDock. generate scripts for running the virtual screening. Virtual screenings can be generated for workstations and PBS Linux clusters. Downloads Raccoon v1.0 for Linux/Mac (58 Kbytes) Raccoon v1.0 for Windows (58 Kbytes) Raccoon v1.0 User Manual (436 Kbytes) InstallationRaccoon requres the following software: MGLTools v.1.5.4 or newer installed on your system. although not essential, installing AutoDock is strongly recommended for full access to all the features. Linux/Mac Extract all the content of the file raccoon.tar.gz in a directory (i.e. your Desktop) Open a terminal, cd to the directory where the file “raccoon.py” has been extracted and type: pythonsh raccoon.py If the “pythonsh” command is not recognized by the terminal, specify the full path corresponding to your MGLTools installation, for example: Linux /usr/local/mgltools_i86Linux2_1.5.4/bin/pythonsh raccoon.py Mac /Library/MGLTools/1.5.4/bin/pythonsh raccoon.py (Optional) Add an alias to your .bashrc or .cshrc for running Raccoon: Bash alias raccoon='/usr/local/mgltools_i86Linux2_1.5.4/bin/pythonsh /full/path/to/raccoon.py' C-shell alias raccoon '/usr/local/mgltools_i86Linux2_1.5.4/bin/pythonsh /full/path/to/raccoon.py' Windows Extract all the files contained in the file raccoon_win.zip in the MGL Tools installation directory (default: “C:\Program Files\MGLTools 1.5.4”) Edit the file raccoon.bat, if necessary, to match your installation path: set MGLPYTHONPATH=C:\Program Files\MGLTools 1.5.4" C:\Python25\python.exe" "%MGLPYTHONPATH%\raccoon.py" (Optional) Create a link to raccoon.bat on your desktop by dragging the icon of the file to the Desktop while pressing the Alt-key. Help and supportAs for all the MGL software, community and developers support for Raccoon is available through the Internet. Any suggestions for improvements or bug reports are welcome. Mailing list Subscribe to the AutoDock mailing list as described here: http://autodock.scripps.edu/mailing_list The best way to report a problem is to write a message with the prefix "Raccoon: " in the subject and a short description of the issue. Any error messages and further details should be reported in the body of the email. Forum Register to the MGL Forum: http://mgl.scripps.edu/forum/ Search for threads related to the issue encountered, and if open a new thread if necessary. |
回复此楼» 猜你喜欢
E0414, 我的本子有没有希望？
已经有7人回复
-
有谁可曾问过你过的还好吗？
已经有17人回复
-
一篇论文同时出现在两个期刊，一模一样，这算不算学术不端，请各位老师斧正。
已经有12人回复
-
希望面上有个好结果
已经有7人回复
-
今年也是没消息就是没中么
已经有16人回复
-
三区计算机方向期刊推荐
已经有5人回复
-
sci论文二审求助
已经有5人回复
-
函评
已经有7人回复
-
买卖文章的刷屏了！
已经有3人回复
xufund
至尊木虫 (知名作家)
- 应助: 4 (幼儿园)
- 金币: 18237.5
- 散金: 20
- 红花: 5
- 帖子: 6734
- 在线: 811.7小时
- 虫号: 311488
- 注册: 2006-12-30
- 专业: 合成药物化学
2楼2010-04-14 17:03:28